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Title: Robocrystallographer: automated crystal structure text descriptions and analysis

Abstract

Our ability to describe crystal structure features is of crucial importance when attempting to understand structure–property relationships in the solid state. Here, the authors introduce robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.

Authors:
ORCiD logo [1];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Materials Sciences & Engineering Division (SC-22.2)
OSTI Identifier:
1656534
Grant/Contract Number:  
AC02-05CH11231; KC23MP
Resource Type:
Accepted Manuscript
Journal Name:
MRS Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 3; Journal ID: ISSN 2159-6859
Publisher:
Materials Research Society - Cambridge University Press
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ganose, Alex M., and Jain, Anubhav. Robocrystallographer: automated crystal structure text descriptions and analysis. United States: N. p., 2019. Web. https://doi.org/10.1557/mrc.2019.94.
Ganose, Alex M., & Jain, Anubhav. Robocrystallographer: automated crystal structure text descriptions and analysis. United States. https://doi.org/10.1557/mrc.2019.94
Ganose, Alex M., and Jain, Anubhav. Mon . "Robocrystallographer: automated crystal structure text descriptions and analysis". United States. https://doi.org/10.1557/mrc.2019.94. https://www.osti.gov/servlets/purl/1656534.
@article{osti_1656534,
title = {Robocrystallographer: automated crystal structure text descriptions and analysis},
author = {Ganose, Alex M. and Jain, Anubhav},
abstractNote = {Our ability to describe crystal structure features is of crucial importance when attempting to understand structure–property relationships in the solid state. Here, the authors introduce robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.},
doi = {10.1557/mrc.2019.94},
journal = {MRS Communications},
number = 3,
volume = 9,
place = {United States},
year = {2019},
month = {7}
}

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